input word = C00057879

Metabolite InformationStructural formula
Name Scyliorhinus canicula Urotensin II
Formula C70H90N16O19S2
Mw 1522.60095627
CAS RN 141546-63-6
C_ID C00057879
InChIKey YXMODSBGOKVWMQ-IZPRDNSPSA-N
InChICode InChI=1S/C70H90N16O19S2/c1-36(2)58(70(104)105)86-69(103)54-35-107-106-34-53(84-66(100)51(31-57(91)92)82-67(101)52(33-87)83-62(96)47(26-38-15-7-4-8-16-38)79-65(99)50(30-56(74)90)77-59(93)43(72)29-55(73)89)68(102)80-46(25-37-13-5-3-6-14-37)61(95)81-49(28-40-32-75-44-18-10-9-17-42(40)44)64(98)76-45(19-11-12-24-71)60(94)78-48(63(97)85-54)27-39-20-22-41(88)23-21-39/h3-10,13-18,20-23,32,36,43,45-54,58,75,87-88H,11-12,19,24-31,33-35,71-72H2,1-2H3,(H2,73,89)(H2,74,90)(H,76,98)(H,77,93)(H,78,94)(H,79,99)(H,80,102)(H,81,95)(H,82,101)(H,83,96)(H,84,100)(H,85,97)(H,86,103)(H,91,92)(H,104,105)/t43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1
SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Lampetra fluviatilis Ref.
--Petromyzon marinus Ref.
--Raja rhina Ref.
--Scyliorhinus conicula Ref.
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